(6R,7R,8S)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-naphthalen-2-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one

C30H25FN2O3 — CID 129012694

IUPAC(6R,7R,8S)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-naphthalen-2-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one
SMILESO=C(c1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc5ccccc5c4)cc3)[C@@H]2C1
InChIInChI=1S/C30H25FN2O3/c31-25-7-3-6-24(15-25)30(36)32-16-26-29(27(18-34)33(26)28(35)17-32)21-11-8-20(9-12-21)23-13-10-19-4-1-2-5-22(19)14-23/h1-15,26-27,29,34H,16-18H2/t26-,27+,29+/m0/s1
InChIKeySUYKCYDETRCMND-YIKNKFAXSA-N
MW480.54 g/mol
LogP4.46
Rot. Bonds4

About (6R,7R,8S)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-naphthalen-2-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one

(6R,7R,8S)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-naphthalen-2-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one (PubChem CID 129012694) has the molecular formula C30H25FN2O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is (6R,7R,8S)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-naphthalen-2-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one.

Molecular Properties

Compound Name(6R,7R,8S)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-naphthalen-2-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one
PubChem CID129012694
Molecular FormulaC30H25FN2O3
Molecular Weight480.54 g/mol
Exact Mass480.18
IUPAC Name(6R,7R,8S)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-naphthalen-2-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one
SMILESO=C(c1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc5ccccc5c4)cc3)[C@@H]2C1
InChIInChI=1S/C30H25FN2O3/c31-25-7-3-6-24(15-25)30(36)32-16-26-29(27(18-34)33(26)28(35)17-32)21-11-8-20(9-12-21)23-13-10-19-4-1-2-5-22(19)14-23/h1-15,26-27,29,34H,16-18H2/t26-,27+,29+/m0/s1
InChIKeySUYKCYDETRCMND-YIKNKFAXSA-N
XLogP4.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6R,7S,8R)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71759720
(6S,7R,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71760804
(6S,7S,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71759877
(6R,7S,8S)-N-(2-fluorophenyl)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
CID 71759426
(6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71760030
(3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668908
(6R,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
CID 139032654
(6S,7S,8S)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
CID 71627341
(6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71729917
(3-fluorophenyl)-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668662
cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669472
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 1072053

Frequently Asked Questions

What is the IUPAC name of (6R,7R,8S)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-naphthalen-2-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
The IUPAC name of (6R,7R,8S)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-naphthalen-2-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one (CID 129012694) is (6R,7R,8S)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-naphthalen-2-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one.
What is the SMILES notation for (6R,7R,8S)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-naphthalen-2-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
The canonical SMILES for (6R,7R,8S)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-naphthalen-2-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one is O=C(c1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc5ccccc5c4)cc3)[C@@H]2C1.
What is the InChIKey of (6R,7R,8S)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-naphthalen-2-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
The InChIKey is SUYKCYDETRCMND-YIKNKFAXSA-N. The full InChI is InChI=1S/C30H25FN2O3/c31-25-7-3-6-24(15-25)30(36)32-16-26-29(27(18-34)33(26)28(35)17-32)21-11-8-20(9-12-21)23-13-10-19-4-1-2-5-22(19)14-23/h1-15,26-27,29,34H,16-18H2/t26-,27+,29+/m0/s1.
What are the key properties of (6R,7R,8S)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-naphthalen-2-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
(6R,7R,8S)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-naphthalen-2-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one has a molecular weight of 480.54 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,8S)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-naphthalen-2-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one is sourced from PubChem (CID 129012694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).